N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide

C17H15N5O2S — CID 52933587

IUPACN-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C17H15N5O2S/c1-18-25(23,24)12-6-4-5-11(9-12)21-16-15-13-7-2-3-8-14(13)22-17(15)20-10-19-16/h2-10,18H,1H3,(H2,19,20,21,22)
InChIKeyRQNWKCHEEKHWBJ-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.76
Rot. Bonds4

About N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide

N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide (PubChem CID 52933587) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
PubChem CID52933587
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC NameN-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C17H15N5O2S/c1-18-25(23,24)12-6-4-5-11(9-12)21-16-15-13-7-2-3-8-14(13)22-17(15)20-10-19-16/h2-10,18H,1H3,(H2,19,20,21,22)
InChIKeyRQNWKCHEEKHWBJ-UHFFFAOYSA-N
XLogP2.76
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide (CID 52933587) is N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1.
What is the InChIKey of N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide?
The InChIKey is RQNWKCHEEKHWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-18-25(23,24)12-6-4-5-11(9-12)21-16-15-13-7-2-3-8-14(13)22-17(15)20-10-19-16/h2-10,18H,1H3,(H2,19,20,21,22).
What are the key properties of N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide?
N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide has a molecular weight of 353.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 52933587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).